1-[3-[[5-[2-[3-(trifluoromethyl)anilino]pyrimidin-5-yl]-3-pyridinyl]amino]azetidin-1-yl]prop-2-en-1-one

C22H19F3N6O — CID 151568940

IUPAC1-[3-[[5-[2-[3-(trifluoromethyl)anilino]pyrimidin-5-yl]-3-pyridinyl]amino]azetidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(Nc2cncc(-c3cnc(Nc4cccc(C(F)(F)F)c4)nc3)c2)C1
InChIInChI=1S/C22H19F3N6O/c1-2-20(32)31-12-19(13-31)29-18-6-14(8-26-11-18)15-9-27-21(28-10-15)30-17-5-3-4-16(7-17)22(23,24)25/h2-11,19,29H,1,12-13H2,(H,27,28,30)
InChIKeyQEAKGLKCIUKCNZ-UHFFFAOYSA-N
MW440.43 g/mol
LogP4.11
Rot. Bonds6

About 1-[3-[[5-[2-[3-(trifluoromethyl)anilino]pyrimidin-5-yl]-3-pyridinyl]amino]azetidin-1-yl]prop-2-en-1-one

1-[3-[[5-[2-[3-(trifluoromethyl)anilino]pyrimidin-5-yl]-3-pyridinyl]amino]azetidin-1-yl]prop-2-en-1-one (PubChem CID 151568940) has the molecular formula C22H19F3N6O and a molecular weight of 440.43 g/mol. Its IUPAC name is 1-[3-[[5-[2-[3-(trifluoromethyl)anilino]pyrimidin-5-yl]-3-pyridinyl]amino]azetidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[[5-[2-[3-(trifluoromethyl)anilino]pyrimidin-5-yl]-3-pyridinyl]amino]azetidin-1-yl]prop-2-en-1-one
PubChem CID151568940
Molecular FormulaC22H19F3N6O
Molecular Weight440.43 g/mol
Exact Mass440.16
IUPAC Name1-[3-[[5-[2-[3-(trifluoromethyl)anilino]pyrimidin-5-yl]-3-pyridinyl]amino]azetidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(Nc2cncc(-c3cnc(Nc4cccc(C(F)(F)F)c4)nc3)c2)C1
InChIInChI=1S/C22H19F3N6O/c1-2-20(32)31-12-19(13-31)29-18-6-14(8-26-11-18)15-9-27-21(28-10-15)30-17-5-3-4-16(7-17)22(23,24)25/h2-11,19,29H,1,12-13H2,(H,27,28,30)
InChIKeyQEAKGLKCIUKCNZ-UHFFFAOYSA-N
XLogP4.11
TPSA83.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.43
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[3-[[5-[2-(3-chloro-2-fluorophenoxy)pyrimidin-5-yl]-3-pyridinyl]amino]azetidin-1-yl]prop-2-en-1-one
CID 150362662
N-cycloheptyl-2-[3-(trifluoromethyl)anilino]pyrimidine-5-carboxamide
CID 109263138
1-[3-[[6-[2-[(6-methyl-2-pyridinyl)amino]pyrimidin-5-yl]pyrazin-2-yl]amino]azetidin-1-yl]prop-2-en-1-one
CID 151572028
1-[3-[3-(2-anilino-5-chloropyrimidin-4-yl)oxyanilino]azetidin-1-yl]prop-2-en-1-one
CID 141326168
1-[3-[[5-[2-(3-fluorophenoxy)pyrimidin-5-yl]-3-pyridinyl]methyl]azetidin-1-yl]prop-2-en-1-one
CID 158634297
N-(3,5-dimethylphenyl)-2-[3-(trifluoromethyl)anilino]pyrimidine-5-carboxamide
CID 109266873
pyrrolidin-1-yl-[5-[3-(trifluoromethyl)anilino]-3-pyridinyl]methanone
CID 109225633
(3-methylpiperidin-1-yl)-[5-[3-(trifluoromethyl)anilino]-3-pyridinyl]methanone
CID 109240749
1-[(3S,4R)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]prop-2-en-1-one
CID 167541464
N-(4-fluorophenyl)-2-[3-(trifluoromethyl)anilino]pyrimidine-5-carboxamide
CID 109268482
3-(methylamino)-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 62536564
(E)-1-(3-anilinopyrrolidin-1-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 56580901

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[5-[2-[3-(trifluoromethyl)anilino]pyrimidin-5-yl]-3-pyridinyl]amino]azetidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[[5-[2-[3-(trifluoromethyl)anilino]pyrimidin-5-yl]-3-pyridinyl]amino]azetidin-1-yl]prop-2-en-1-one (CID 151568940) is 1-[3-[[5-[2-[3-(trifluoromethyl)anilino]pyrimidin-5-yl]-3-pyridinyl]amino]azetidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[[5-[2-[3-(trifluoromethyl)anilino]pyrimidin-5-yl]-3-pyridinyl]amino]azetidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[[5-[2-[3-(trifluoromethyl)anilino]pyrimidin-5-yl]-3-pyridinyl]amino]azetidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC(Nc2cncc(-c3cnc(Nc4cccc(C(F)(F)F)c4)nc3)c2)C1.
What is the InChIKey of 1-[3-[[5-[2-[3-(trifluoromethyl)anilino]pyrimidin-5-yl]-3-pyridinyl]amino]azetidin-1-yl]prop-2-en-1-one?
The InChIKey is QEAKGLKCIUKCNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N6O/c1-2-20(32)31-12-19(13-31)29-18-6-14(8-26-11-18)15-9-27-21(28-10-15)30-17-5-3-4-16(7-17)22(23,24)25/h2-11,19,29H,1,12-13H2,(H,27,28,30).
What are the key properties of 1-[3-[[5-[2-[3-(trifluoromethyl)anilino]pyrimidin-5-yl]-3-pyridinyl]amino]azetidin-1-yl]prop-2-en-1-one?
1-[3-[[5-[2-[3-(trifluoromethyl)anilino]pyrimidin-5-yl]-3-pyridinyl]amino]azetidin-1-yl]prop-2-en-1-one has a molecular weight of 440.43 g/mol, XLogP of 4.11, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[5-[2-[3-(trifluoromethyl)anilino]pyrimidin-5-yl]-3-pyridinyl]amino]azetidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 151568940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).